7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C29H29F2N7O3 — CID 59114418

About 7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 59114418) has the molecular formula C29H29F2N7O3 and a molecular weight of 561.59 g/mol. Its IUPAC name is 7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• PubChem CID: 59114418
• Molecular Formula: C29H29F2N7O3
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.23
• IUPAC Name: 7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• SMILES: COCCOc1cc(F)c(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1F
• InChI: InChI=1S/C29H29F2N7O3/c1-39-12-13-41-26-16-21(30)24(15-22(26)31)37-9-7-36(8-10-37)18-19-4-2-5-20(14-19)23-17-27-34-28(25-6-3-11-40-25)35-38(27)29(32)33-23/h2-6,11,14-17H,7-10,12-13,18H2,1H3,(H2,32,33)
• InChIKey: JYFFELSNVHBCCD-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 107.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The IUPAC name of 7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 59114418) is 7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

What is the SMILES notation for 7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The canonical SMILES for 7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COCCOc1cc(F)c(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1F.

What is the InChIKey of 7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The InChIKey is JYFFELSNVHBCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O3/c1-39-12-13-41-26-16-21(30)24(15-22(26)31)37-9-7-36(8-10-37)18-19-4-2-5-20(14-19)23-17-27-34-28(25-6-3-11-40-25)35-38(27)29(32)33-23/h2-6,11,14-17H,7-10,12-13,18H2,1H3,(H2,32,33).

What are the key properties of 7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 561.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 59114418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).